Abstract
The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.
Original language | English (US) |
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Pages (from-to) | 1-3 |
Number of pages | 3 |
Journal | Journal of Molecular Spectroscopy |
Volume | 351 |
DOIs | |
State | Published - Sep 2018 |
Keywords
- Microwave spectroscopy
- Molecular structure calculations
- Rotational constants
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Spectroscopy
- Physical and Theoretical Chemistry